2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane

C20H25ClO4 — CID 163898082

IUPAC2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane
SMILESClCC1CO1.OCc1ccccc1.c1ccc(COCC2CO2)cc1
InChIInChI=1S/C10H12O2.C7H8O.C3H5ClO/c1-2-4-9(5-3-1)6-11-7-10-8-12-10;8-6-7-4-2-1-3-5-7;4-1-3-2-5-3/h1-5,10H,6-8H2;1-5,8H,6H2;3H,1-2H2
InChIKeyQHKQVKRLXKPXLY-UHFFFAOYSA-N
MW364.87 g/mol
LogP3.40
Rot. Bonds6

About 2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane

2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane (PubChem CID 163898082) has the molecular formula C20H25ClO4 and a molecular weight of 364.87 g/mol. Its IUPAC name is 2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane.

Molecular Properties

Compound Name2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane
PubChem CID163898082
Molecular FormulaC20H25ClO4
Molecular Weight364.87 g/mol
Exact Mass364.14
IUPAC Name2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane
SMILESClCC1CO1.OCc1ccccc1.c1ccc(COCC2CO2)cc1
InChIInChI=1S/C10H12O2.C7H8O.C3H5ClO/c1-2-4-9(5-3-1)6-11-7-10-8-12-10;8-6-7-4-2-1-3-5-7;4-1-3-2-5-3/h1-5,10H,6-8H2;1-5,8H,6H2;3H,1-2H2
InChIKeyQHKQVKRLXKPXLY-UHFFFAOYSA-N
XLogP3.40
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

oxiran-2-ylmethanol;phenylmethoxymethylbenzene
CID 87861777
(2R)-2-(phenylmethoxymethoxymethyl)oxirane
CID 129387534
oxolane;(2R)-2-(phenylmethoxymethyl)oxirane
CID 175076963
1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
ethoxymethylbenzene;oxiran-2-ylmethanol
CID 174298824
2-[[4-[[4-[[4-(oxiran-2-ylmethoxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxymethyl]oxirane
CID 146491565
3-(oxiran-2-ylmethoxymethyl)pyridine
CID 23054420
[4-benzyl-5-(phenylmethoxymethyl)morpholin-2-yl]methanol
CID 171373496
(2R,4R)-4-bromo-2-(phenylmethoxymethyl)oxolane
CID 11086853
[4-(phenylmethoxymethyl)-1,3-dioxan-2-yl]methanol
CID 23452412
(2R,4R,5R)-5-ethyl-2-(phenylmethoxymethyl)oxan-4-ol
CID 24764148
(2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane
CID 70623575

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane?
The IUPAC name of 2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane (CID 163898082) is 2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane.
What is the SMILES notation for 2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane?
The canonical SMILES for 2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane is ClCC1CO1.OCc1ccccc1.c1ccc(COCC2CO2)cc1.
What is the InChIKey of 2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane?
The InChIKey is QHKQVKRLXKPXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C7H8O.C3H5ClO/c1-2-4-9(5-3-1)6-11-7-10-8-12-10;8-6-7-4-2-1-3-5-7;4-1-3-2-5-3/h1-5,10H,6-8H2;1-5,8H,6H2;3H,1-2H2.
What are the key properties of 2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane?
2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane has a molecular weight of 364.87 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane is sourced from PubChem (CID 163898082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).